CID 1273303

1,5-dimethyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C6H8N2O2
SMILES
CC1=C(C=NN1C)C(=O)O
InChI
InChI=1S/C6H8N2O2/c1-4-5(6(9)10)3-7-8(4)2/h3H,1-2H3,(H,9,10)
InChIKey
SKTIXLZNJZTGRT-UHFFFAOYSA-N
Compound name
1,5-dimethylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

238
Patents

140.05858 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.06586 126.0
[M+Na]+ 163.04780 136.1
[M-H]- 139.05130 126.5
[M+NH4]+ 158.09240 146.5
[M+K]+ 179.02174 135.0
[M+H-H2O]+ 123.05584 120.0
[M+HCOO]- 185.05678 147.9
[M+CH3COO]- 199.07243 171.4
[M+Na-2H]- 161.03325 130.3
[M]+ 140.05803 127.0
[M]- 140.05913 127.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe